4-octadec-9-enoylbenzaldehyde

C25H38O2 — CID 173082747

IUPAC4-octadec-9-enoylbenzaldehyde
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)24-20-18-23(22-26)19-21-24/h9-10,18-22H,2-8,11-17H2,1H3
InChIKeyBYTYKEMLMJLNRH-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.72
Rot. Bonds17

About 4-octadec-9-enoylbenzaldehyde

4-octadec-9-enoylbenzaldehyde (PubChem CID 173082747) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 4-octadec-9-enoylbenzaldehyde.

Molecular Properties

Compound Name4-octadec-9-enoylbenzaldehyde
PubChem CID173082747
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name4-octadec-9-enoylbenzaldehyde
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)24-20-18-23(22-26)19-21-24/h9-10,18-22H,2-8,11-17H2,1H3
InChIKeyBYTYKEMLMJLNRH-UHFFFAOYSA-N
XLogP7.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-nonanoylbenzaldehyde
CID 59691825
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of 4-octadec-9-enoylbenzaldehyde?
The IUPAC name of 4-octadec-9-enoylbenzaldehyde (CID 173082747) is 4-octadec-9-enoylbenzaldehyde.
What is the SMILES notation for 4-octadec-9-enoylbenzaldehyde?
The canonical SMILES for 4-octadec-9-enoylbenzaldehyde is CCCCCCCCC=CCCCCCCCC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-octadec-9-enoylbenzaldehyde?
The InChIKey is BYTYKEMLMJLNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)24-20-18-23(22-26)19-21-24/h9-10,18-22H,2-8,11-17H2,1H3.
What are the key properties of 4-octadec-9-enoylbenzaldehyde?
4-octadec-9-enoylbenzaldehyde has a molecular weight of 370.58 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadec-9-enoylbenzaldehyde is sourced from PubChem (CID 173082747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).